![]() Ab8tmct 0 A molecular connectivity model of atomic charges on the second-row atoms in a-amino acids is discussed. Using Schrödinger's Protein Preparation Wizard, researchers can convert a raw PDB structure into all-atom, fully prepared protein models in minutes instead of hours or days, while also ensuring the accuracy of all downstream modeling simulations.October 1992 Volume 81, Number 10 JOURNAL OF PHARMACEUTICAL SCIENCES A publication of the American Pharmaceutical Assodation ARTICLES Molecular Connectivity: Treatment of the Electronic Structure of Amino Acids LIONELLO POGLIANI Received July 23, 1991, from the Dip8rtimento di Chimica, Universith della Calabria, 87030 Rend8 (CS), kaly. More than just a handful of utilities for minor structural corrections, the Protein Preparation Wizard is a robust solution for ensuring a reasonable starting point at the outset of structure-based drug design projects, making it an attractive tool of choice for any chemist whose work relies upon accurate protein models. Throughout the preparation workflow, a user can choose whether or not to apply any given operation, and because intermediate structures are all organized in the project table, it becomes trivial to share any result with a colleague or use outside applications when a specialized approach may be called for. The Protein Preparation Wizard aggregates, automates, and integrates the most frequently used tools and techniques in structure preparation, without shoehorning the researcher into a single inflexible process. Unfortunately, even when working with a high-resolution x-ray crystallographic structure, researchers can spend considerable time and effort correcting common problems such as missing hydrogen atoms, incomplete side chains and loops, ambiguous protonation states, and flipped residues. ![]() Schrödinger’s Protein Preparation Wizard is designed to help researchers ensure structural correctness at the outset of a project, equipping them with a high-confidence structure ideal for use with a wide variety of modeling applications.Įxperienced modelers know that accurate starting structures are a prerequisite for successful computational drug design. ![]() ![]() Left untreated, common problems with experimentally-derived structures can lead to wasted time and resources. Successful structure-based modeling projects demand not only accurate software, but accurate starting structures as well. ![]()
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